6610354
  -OEChem-04252406142D

 82 82  0     1  0  0  0  0  0999 V2000
    2.8660    3.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    4.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    2.6340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3301   -2.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4641   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9282   -1.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1962   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7320    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067   -3.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082   -2.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541   -2.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741   -3.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636   -1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607   -1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5762   -4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8162   -4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -0.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -1.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    2.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    1.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7162    0.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3176   -0.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    2.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    3.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    4.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    3.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9501    4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7101    4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862    2.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062    3.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  1  7  2  0  0  0  0
  1 26  1  0  0  0  0
  1 31  1  0  0  0  0
  2 25  1  0  0  0  0
  2 72  1  0  0  0  0
  3 14  1  0  0  0  0
 18  3  1  1  0  0  0
  4 23  2  0  0  0  0
  5 28  1  0  0  0  0
  5 32  1  0  0  0  0
  8 28  2  0  0  0  0
 12  9  1  1  0  0  0
  9 17  1  0  0  0  0
  9 44  1  0  0  0  0
 22 10  1  1  0  0  0
 10 23  1  0  0  0  0
 10 62  1  0  0  0  0
 19 11  1  6  0  0  0
 11 65  1  0  0  0  0
 11 66  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 38  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 20  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 19  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 21  1  0  0  0  0
 18 23  1  0  0  0  0
 18 50  1  0  0  0  0
 19 25  1  0  0  0  0
 19 51  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 21 27  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 22 24  1  0  0  0  0
 22 28  1  0  0  0  0
 22 57  1  0  0  0  0
 24 26  1  0  0  0  0
 24 58  1  0  0  0  0
 24 59  1  0  0  0  0
 25 60  1  0  0  0  0
 25 61  1  0  0  0  0
 26 63  1  0  0  0  0
 26 64  1  0  0  0  0
 27 29  2  0  0  0  0
 27 30  1  0  0  0  0
 29 33  1  0  0  0  0
 29 67  1  0  0  0  0
 30 34  2  0  0  0  0
 30 68  1  0  0  0  0
 31 69  1  0  0  0  0
 31 70  1  0  0  0  0
 31 71  1  0  0  0  0
 32 36  1  0  0  0  0
 32 37  1  0  0  0  0
 32 73  1  0  0  0  0
 33 35  2  0  0  0  0
 33 74  1  0  0  0  0
 34 35  1  0  0  0  0
 34 75  1  0  0  0  0
 35 76  1  0  0  0  0
 36 77  1  0  0  0  0
 36 78  1  0  0  0  0
 36 79  1  0  0  0  0
 37 80  1  0  0  0  0
 37 81  1  0  0  0  0
 37 82  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6610354

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
769

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
19

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7OABgAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgQQAAAADTzl2AayCILABA6IAiHSGHJCAAAgABAIiIHIAIgKYDKgkTSXIAAk1gGYiAeYyKCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
isopropyl (2S)-2-[[(2S)-2-[(2S)-2-[[(2R)-2-amino-3-sulfanyl-propyl]amino]-3-methyl-pentoxy]-3-phenyl-propanoyl]amino]-4-methylsulfonyl-butanoate

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-[[(2S)-2-[(2S)-2-[[(2R)-2-amino-3-mercaptopropyl]amino]-3-methylpentoxy]-1-oxo-3-phenylpropyl]amino]-4-methylsulfonylbutanoic acid propan-2-yl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
propan-2-yl (2<I>S</I>)-2-[[(2<I>S</I>)-2-[(2<I>S</I>)-2-[[(2<I>R</I>)-2-amino-3-sulfanylpropyl]amino]-3-methylpentoxy]-3-phenylpropanoyl]amino]-4-methylsulfonylbutanoate

> <PUBCHEM_IUPAC_NAME>
propan-2-yl (2S)-2-[[(2S)-2-[(2S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-3-methylpentoxy]-3-phenylpropanoyl]amino]-4-methylsulfonylbutanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
propan-2-yl (2S)-2-[[(2S)-2-[(2S)-2-[[(2R)-2-azanyl-3-sulfanyl-propyl]amino]-3-methyl-pentoxy]-3-phenyl-propanoyl]amino]-4-methylsulfonyl-butanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-[[(2S)-2-[(2S)-2-[[(2R)-2-amino-3-mercapto-propyl]amino]-3-methyl-pentoxy]-3-phenyl-propanoyl]amino]-4-mesyl-butyric acid isopropyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H45N3O6S2/c1-6-19(4)23(28-15-21(27)17-36)16-34-24(14-20-10-8-7-9-11-20)25(30)29-22(12-13-37(5,32)33)26(31)35-18(2)3/h7-11,18-19,21-24,28,36H,6,12-17,27H2,1-5H3,(H,29,30)/t19?,21-,22+,23-,24+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
PGOKBMWPBDRDGN-LVCZELDUSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
559.27497851

> <PUBCHEM_MOLECULAR_FORMULA>
C26H45N3O6S2

> <PUBCHEM_MOLECULAR_WEIGHT>
559.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(C)C(COC(CC1=CC=CC=C1)C(=O)NC(CCS(=O)(=O)C)C(=O)OC(C)C)NCC(CS)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(C)[C@@H](CO[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCS(=O)(=O)C)C(=O)OC(C)C)NC[C@H](CS)N

> <PUBCHEM_CACTVS_TPSA>
146

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
559.27497851

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
22  10  5
19  11  6
13  16  3
27  29  8
27  30  8
29  33  8
18  3  5
30  34  8
33  35  8
34  35  8
12  9  5

$$$$